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ChemSpider 2D Image | Carmine | C22H20O13

Carmine

  • Molecular FormulaC22H20O13
  • Average mass492.386 Da
  • Monoisotopic mass492.090393 Da
  • ChemSpider ID14068
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Carmine [Wiki]
(1R)-1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)-D-glucitol [ACD/IUPAC Name]
(1R)-1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)-D-glucitol [German] [ACD/IUPAC Name]
(1R)-1,5-Anhydro-1-(7-carboxy-1,3,4,6-tétrahydroxy-8-méthyl-9,10-dioxo-9,10-dihydro-2-anthracényl)-D-glucitol [French] [ACD/IUPAC Name]
(1R)-1,5-anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-D-glucitol
1260-17-9 [RN]
3,5,6,8-Tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-9,10-dihydro-2-anthracencarbonsäure [German]
3,5,6,8-Tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-9,10-dihydro-2-anthracenecarboxylic acid
7-a-D-Glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic Acid
Acide 3,5,6,8-tétrahydroxy-1-méthyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-9,10-dihydro-2-anthracènecarboxylique [French]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-18242 [DBID]
AIDS060948 [DBID]
AIDS-060948 [DBID]
C.I. 75470 [DBID]
C11254 [DBID]
CCRIS 1397 [DBID]
CI 75470 [DBID]
E 120 [DBID]
HSDB 912 [DBID]
NCGC00091708-01 [DBID]
More...
  • Miscellaneous
    • Chemical Class:

      A tetrahydroxyanthraquinone that is that is 1,3,4,6-tetrahydroxy-9,10-anthraquinone substituted by a methyl group at position 8, a carboxy group at position 7 and a 1,5-anhydro-<stereo>D</stereo>-gluc itol moiety at position 2 via a <element>C</element>-glycosidic linkage. It is a natural dye isolated from several insects such as <ital>Dactylopius coccus</ital>. ChEBI CHEBI:78310
      A tetrahydroxyanthraquinone that is that is 1,3,4,6-tetrahydroxy-9,10-anthraquinone substituted by a methyl group at position 8, a carboxy group at position 7 and a 1,5-anhydro-D-gluc; itol moiety at position 2 via a C-glycosidic linkage. It is a natural dye isolated from several insects such as Dactylopius coccus. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78310

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 907.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.2±3.0 kJ/mol
Flash Point: 316.1±27.8 °C
Index of Refraction: 1.792
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 4.80
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 243 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 125.7±3.0 dyne/cm
Molar Volume: 263.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  835.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-024  (Modified Grain method)
    MP  (exp database):  136 dec deg C
    Subcooled liquid VP: 4.98E-023 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.95
       log Kow used: 0.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1300 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1300 mg/L (25 deg C)
        Exper. Ref:  DEHN,WM (1917)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65215 mg/L
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  DEHN,WM (1917)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.044E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -29.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5091
   Biowin2 (Non-Linear Model)     :   0.9419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9018
   Biowin6 (MITI Non-Linear Model):   0.2473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6642
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.64E-021 Pa (4.98E-023 mm Hg)
  Log Koa (Koawin est  ): 30.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E+014 
       Octanol/air (Koa) model:  8.53E+017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.7784 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.306 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.977E+028  hours   (8.239E+026 days)
    Half-Life from Model Lake : 2.157E+029  hours   (8.988E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14e-010       0.977        1000       
   Water     34.8            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr




                    

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